1-[(5-fluoro-1-methyl-1H-indol-3-yl)methyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 327306
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: c1(c2c(n(c1)C)ccc(c2)F)CN1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: Fc1ccc2c(c1)c(CN1CCC(CC1)(C(=O)O)n1cncc1)cn2C
• InChI: InChI=1S/C19H21FN4O2/c1-22-11-14(16-10-15(20)2-3-17(16)22)12-23-7-4-19(5-8-23,18(25)26)24-9-6-21-13-24/h2-3,6,9-11,13H,4-5,7-8,12H2,1H3,(H,25,26)
• InChIKey: SQOUMAMSLSRNQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-fluoro-1-methyl-1H-indol-3-yl)methyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(5-fluoro-1-methylindol-3-yl)methyl]-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(5-fluoro-1-methyl-1H-indol-3-yl)methyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1722255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.133998
• LogD (pH = 7.4): -0.6097831
• Log P: -0.61281806
• 摩尔折射率: 96.2972 cm^3
• 极化性: 37.552612 Å^3
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -5.57
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 4